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basisset.h File Reference

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset. More...

#include <vector>
#include "realtype.h"
#include "polydegree.h"

Go to the source code of this file.

Classes

struct  basisset_shell_struct
 
struct  basisset_atom_struct
 
struct  basisset_info
 

Macros

#define MAX_NO_OF_ATOM_TYPES   100
 
#define MAX_NO_OF_SHELLS_PER_ATOM   44
 
#define MAX_NO_OF_CONTR   44
 

Functions

int read_basisset_file (basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
 

Detailed Description

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset.

Author
: Elias Rudberg responsible.

Macro Definition Documentation

◆ MAX_NO_OF_ATOM_TYPES

#define MAX_NO_OF_ATOM_TYPES   100

◆ MAX_NO_OF_CONTR

#define MAX_NO_OF_CONTR   44

◆ MAX_NO_OF_SHELLS_PER_ATOM

#define MAX_NO_OF_SHELLS_PER_ATOM   44

Function Documentation

◆ read_basisset_file()